Structure of PDB 4del Chain A Binding Site BS03

Receptor Information
>4del Chain A (length=345) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIATPEVYAEMLGQAKQNSYAFPAINCTSSETVNAAIKGFADAGSDGIIQ
FSTGGAEFGSGLGVKDMVTGAVALAEFTHVIAAKYPVNVALHTDHCPKDK
LDSYVRPLLAISAQRVSKGGNPLFQSHMWDGSAVPIDENLAIAQELLKAA
AAAKIILEIEIGVVGGEEDGVANEINEKLYTSPEDFEKTIEALGAGEHGK
YLLAATFGNVHGVYKPGNVKLRPDILAQGQQVAAAKLGLPADAKPFDFVF
HGGSGSLKSEIEEALRYGVVKMNVDTDTQYAFTRPIAGHMFTNYDGVLKV
DGEVGVKKVYDPRSYLKKAEASMSQRVVQACNDLHCAGKSLTHHH
Ligand information
Ligand IDPGH
InChIInChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
InChIKeyBAXHHWZKQZIJID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(=O)NO
OpenEye OEToolkits 1.5.0C(C(=O)NO)OP(=O)(O)O
CACTVS 3.341ONC(=O)CO[P](O)(O)=O
FormulaC2 H6 N O6 P
NamePHOSPHOGLYCOLOHYDROXAMIC ACID
ChEMBLCHEMBL371668
DrugBankDB03026
ZINC
PDB chain4del Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4del Active site loop dynamics of a class IIa fructose 1,6-bisphosphate aldolase from Mycobacterium tuberculosis.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		D95 H96 H212 G213 H252 G253 S255 N274 D276 T277
Binding residue
(residue number reindexed from 1)		D94 H95 H211 G212 H251 G252 S254 N273 D275 T276
Annotation score2
Binding affinityMOAD: Kd=21.1nM
PDBbind-CN: -logKd/Ki=7.68,Kd=21.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D95 H96 E169 H212 H252 N274
Catalytic site (residue number reindexed from 1) D94 H95 E168 H211 H251 N273
Enzyme Commision number 4.1.2.13: fructose-bisphosphate aldolase.
Gene Ontology
Molecular Function
GO:0004332 fructose-bisphosphate aldolase activity
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016832 aldehyde-lyase activity
GO:0035375 zymogen binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006096 glycolytic process
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4del, PDBe:4del, PDBj:4del
PDBsum4del
PubMed23298222
UniProtP9WQA3|ALF_MYCTU Fructose-bisphosphate aldolase (Gene Name=fba)

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